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Computational Analysis Of Proton Conductivity Factors In Grotthuss-Style Mechanisms, Brock Dyer

Physics and Astronomy Honors Papers

The mechanism and fundamental molecular properties involved in proton conduction are discussed. Four calculable properties are presented: the proton affinity, binding energy (between protonated and neutral forms), intramolecular tautomerization barrier, and proton hopping barrier. An overview of the computational methods used in this thesis, including an introduction to the many-body Schrödinger equation and Density Functional Theory, as well as a look at Plane-Wave Density Functional Theory and Gaussian-Type Orbital Density Functional Theory are presented. 4,5-dimethyl-[1,2,3]-triazole is used as a model system, with 10 variations being generated with varying amounts and positions of fluorine substitution on the methyl groups. Preliminary calculations …

The Chemistry Of Decomposition: The Mechanisms To Decay The Human Body, Lydia J. Buxa

Senior Honors Theses

Taphonomic analysis separates decomposition into four major stages: fresh, early decomposition, advanced decomposition, and skeletonization. It is easy to demarcate the observable changes to the body, but it is far more difficult to know what underlying biochemical processes are occurring. Fresh decomposition begins with algor mortis, livor mortis, and rigor mortis, which sets the stage for the major workforces of decomposition: autolysis and putrefaction. The external signs of decomposition appear in early decomposition, which can be attributed to the breakdown of proteins, lipids, carbohydrates, and nucleic acids. This also leads to major changes in the moisture levels during advanced decomposition, …

Electrocatalytic Nitric Oxide Reduction To Yield Ammonia Over Fe3C Nanocrystals, Sen Lin, Lang Zhang, Tong Hou, Jun-Yang Ding, Zi-Mo Peng, Yi-Fan Liu, Xi-Jun Liu

Journal of Electrochemistry

Nitric oxide (NO), which generally originates from vehicle exhaust and industrial flue gases, is one of the most serious air pollutants. In this case, the electrochemical NO reduction reaction (NORR) not only removes the atmospheric pollutant NO but also produces valuable NH₃. Hence, through the synthesis and modification of Fe₃C nanocrystal catalysts, the as-obtained optimal sample of Fe₃C/C-900 was adopted as NORR catalyst at ambient conditions. As a result, the Fe₃C/C-900 catalyst showed an NH₃ Faraday efficiency of 76.5% and an NH₃ yield rate of 177.5 μmol·h^–1·cm^{–2 …}

Ordering Degree Regulation Of Pt2Nico Intermetallics For Efficient Oxygen Reduction Reaction, Chen-Hao Zhang, Han-Yu Hua, Jun-Hao Yang, Qian Zhang, Chang Yang, De-Li Wang

Journal of Electrochemistry

Alloying transition metals with Pt is an effective strategy for optimizing Pt-based catalysts toward the oxygen reduction reaction (ORR). Atomic ordered intermetallic compounds (IMC) provide unique electronic and geometrical effects as well as stronger intermetallic interactions due to the ordered arrangement of metal atoms, thus exhibiting superior electrocatalytic activity and durability. However, quantitatively analyzing the ordering degree of IMC and exploring the correlation between the ordering degree and ORR activity remains extremely challenging. Herein, a series of ternary Pt₂NiCo intermetallic catalysts (o-Pt₂NiCo) with different ordering degree were synthesized by annealing temperature modulation. Among them, the o-Pt …

The Analysis Of Reference Standard Storage Failures Through The Use Of Ibuprofen, Hope Vonder Brink

Honors Projects

Reference standards are commonly used in drug chemistry. They are used to calibrate the instruments and serve as a known point of reference for analysts’ ability to compare unknowns. Drugs can degrade over time or through environmental factors, causing contaminants to be present. In the event of environmental degradation while in storage, such as the exposure to high heat, it would be beneficial to have a database of known breakdown products in common drug reference standards for analysts’ reference. Using ibuprofen as an exemplar drug, this study attempted to identify the thermal breakdown products of ibuprofen and introduce the proposed …

Identification Of Areas Of Weakness In Forensic Footwear Research, Kathryn Roy

Honors Projects

Forensic footwear examinations have been carried out for almost a century, but the foundational validity of identifying a questioned impression to a particular shoe has been questioned by the National Research Council and the President’s Council of Advisors on Science and Technology. The focus of this paper was to identify the current weaknesses present in forensic footwear impression research. Additionally, a future experiment was proposed to address these concerns and improve the foundational validity of footwear impression comparisons. A total of 15 footwear research studies varying in methodology and content were analyzed and contrasted. From this, a lack of studies …

Modeling Cis/Trans Preferences Of Sn("Acac")2cl2 Complexes, Luke L. Rising, Hanna Sunsdahl, Matthew Burrows, Juan Carlos Feregrino Ponce

Research & Creative Achievement Day

Tin(IV) complexes bearing two chloride ligands and two symmetric β-diketonate ligands exhibit octahedral geometries. As such, they can theoretically present in two geometric isomer forms, cis and trans. Modeling of isomeric forms of these Sn(IV) complexes with five different β-diketonate ligands has been conducted to identify overall preference as well as to attempt to ascertain any influence the ligand's own electronic properties has on exhibited isomeric preference. Additionally, modeled IR spectra of cis and trans forms were compared to determine the utility of that characterization method in distinguishing these isomers.

Development Of A Hybrid Synthetic And Computational Teaching Lab Exercise Featuring Budotitane, Kezia J. Lemke

Research & Creative Achievement Day

Budotitane is notable for its reported activity against cancer cells as well as its array of geometric structural possibilities. Preparation of budotitane, bis(1-phenyl-1,2-propanedionato)bis(ethoxy)titanium(IV), and its subsequent characterization by 1H NMR and IR spectroscopies as well as mass spectrometry has been implemented in an upper-level inorganic chemistry course. Computational modeling has also been utilized to predict the most energetically favorable isomer, as well as to generate modeled spectra for comparison to experimentally obtained results.

Progress Towards The Synthesis Of Trans-4-Bromo-2-Heptene, Ava L. Dillon

Research & Creative Achievement Day

trans-4-Bromo-2-heptene (1) is a simple compound that has never been synthesized in pure form and could be a useful starting material for organic synthesis. Therefore, the goal of this research is to synthesize 1 with a multistep synthesis. The synthesis starts with the preparation of hept-2-yn-4-ol (2) via a Grignard synthesis with the triple bond acting as a masking group for the alkene. The alcohol is converted to 4-bromo-2-heptyne (3). Step 3 is the most crucial step of selectively reducing the triple bond to the desired double bond. Finally, because the reduction should produce the cis alkene, the …

Modeling Sod1 Enzyme Mutations: Biochemistry Ii Lab Class Project, Jenna Bolduan, Elle K. Haumont

Research & Creative Achievement Day

Superoxide Dismutase 1 (SOD1) is an enzyme that catalyzes the detoxification of reactive oxygen species that cause damage to the body. Mutations of this protein can cause diseases, such as Amyotrophic Lateral Sclerosis (ALS). The structures of the SOD1 wild type and two of its deleterious mutations (A4V and L126*) were digitally modeled using the AI program AlphaFold3. Although a literature structure exists for A4V, no experimental structure data has been collected for L126*. The wild type and A4V structures were virtually identical, whereas the wild type and L126* structures had quite different features, with the mutant being smaller and …

An Exploration Of Simple Methods For The Purification And Separation Of Natural Curcuminoids, Eion S. Hinkle

Research & Creative Achievement Day

The separation of curcumin from other naturally occurring curcuminoids, such as demethoxycurcumin and bisdemethoxycurcumin, presents significant challenges due to their similar chemical structures. Conventional methods like column chromatography are energetically and environmentally costly, requiring large amounts of solvents and extended processing times. Alternatively, preparatory scale high-performance liquid chromatography (HPLC) offers high precision but necessitates expensive equipment, making it less accessible for routine laboratory use. This research explores simpler and more sustainable approaches to purify curcumin, aiming to reduce both the environmental impact and the financial burden associated with traditional separation techniques.

Using Fluorimetry And Colorimetry For Quantitative Analysis For Biomaterial-Derived Carbon Dots, Kahun N. Vue

Research & Creative Achievement Day

The pursuit of sustainability in nanomaterial synthesis has led to the exploration of biomaterial-derived carbon dots (CDs) as an eco-friendly alternative to conventional methods. This study investigates the synthesis, characterization, and application of CDs derived from various biomaterials, including shrimp shells, food waste, cellulose, keratin, and saccharides. By employing hydrothermal, microwave, and ultrasound-assisted synthesis techniques, this research aims to develop a green, cost-effective approach to producing CDs while reducing environmental impact.

Previous work used shrimp shells as a starting material for a green CD. This work starts with shrimp shells to ensure reproducibility. In the future, novel materials like food …

Hplc Method Development For The Separation And Quantification Of Common Pain Relievers, Dylan Pritchett, Joshua Lewis, Jennifer Firestine

2025 Student Academic Showcase

Over-the-counter pain relievers often contain multiple active ingredients that can be analyzed by High Performance Liquid Chromatography (HPLC). A method developed and optimized to separate acetaminophen, aspirin, and caffeine from these tablets. The contents of Excedrin pain relievers and the generic counterpart from Walgreens, Walmart, and CVS were tested. Optimization examined multiple mobile phases, temperatures, and run times for the procedure. The results were compared to analytically prepared standards as well as the packaging information, with the primary goal of creating a reproducible and efficient protocol for HPLC instrumentation. The method successfully separated the contents of all materials reliably within …

2025 Acssc Program, Acssc Planning Committee

Annual Celebration for Student Scholarship and Creativity

No abstract provided.

Exploring The Role Of Azoreductase Enzymes In Drug Metabolism: Implications For Personalized Medicine, Najoude Claude, Robert Ghergurovich

Chemistry & Biochemistry Student Scholarship

Najoude Claude ’26, Biology major

Robert Ghergurovich ’26, Biochemistry major

Faculty mentor: Dr. Tyler Stack, Chemistry and Biochemistry

The gut microbiome hosts trillions of microorganisms that metabolize xenobiotics such as drugs and food dyes. Individual differences lead to variable drug metabolism. We studied two azoreductases: E. coli’s P41407 and Alistipes sp. CHKCL003’s A0A143XFE8. Enzyme P41407 acted on methyl red and ethyl red, while A0A143XFE8 acted on these and also on phenol blue, HMND, and sunset yellow. We propose these enzymes function as quinone reductases, requiring a quinone-like intermediate. Three synthesized compounds confirmed similar kinetics. In conclusion, these insights significantly advance …

Volume 16, Maggie Duncan, Madeline Little, Alicia Hoffman, Megan Livesay, Gabrielle Quaresma, Serenity Allen, Laina Pfountz, Ainslie Allred, Sabrina Robles, Nicholas J. Duellman, Trinity L. Deguzman, Melissa H. Savage, Margaret Dudley, Jocelyn Escobar, Olivia Hildreth, Olivia Hopkins, Benjamin Gettier, Lee Kassay, Jade Riddle, Ashley Seiders

Incite: The Journal of Undergraduate Scholarship

Introduction Dr. Amorette Barber, Director, Office of Student Research

From the Editor Dr. Hannah Dudley-Shotwell

Artist’s Statement Maggie Duncan

On Mentoring Dr. Lee Millar Bidwell

The Hujum Campaign in Uzbekistan and its Consequences by Madeline Little

Wet Cupping Compared to Dry Needling for Treatment of Patients with Low Back Pain: A Critically Appraised Topic by Alicia Hoffman and Megan Livesay

Optimization of eDNA Air Sampling Via 3D Printed Fan by Gabrielle Quaresma

Beyond the Classroom: A Qualitative Study of Teacher Attrition and Retention by Serenity Allen and Laina Pfountz

The Treatment of Subacromial Impingement Syndrome with Platelet-Rich plasma Injections Verses …

Discovery, Purification And Annotation Of Four Novel Mycobacteriophages In New England, Mason Krawczynski

Chemistry & Biochemistry Student Scholarship

Mason Krawczynski ’26, Biology and Psychology major

Faculty mentor: Dr. Kathleen Cornely, Chemistry and Biochemistry

Mycobacteriophages are viruses that infect bacteria of the Mycobacterium genus. Several thousand mycobacteriophages have been discovered, isolated, and characterized to advance the current understanding of their genomic diversity. The mycobacterium phage selection proves valuable, as they have a broad host range and potential for therapeutic application to treat pathogenic and antibiotic-resistant mycobacteria, such as Mycobacterium tuberculosis, the causative agent of tuberculosis infection. Kraw was isolated from a soil sample collected in Oaks Bluff, Massachusetts, on the island of Martha’s Vineyard in July 2023. FairyPath, Calvinny, …

Tools For Harnessing Atropisomerism In 1-Aryl-Β-Carbolines, Cristina Díaz, Malaquias Loiza, Josef Crenshaw, Brian Ladino, Elizabeth Perda, Alma Martinez, Joseph Mazzucca, John Stathoulopoulos

Chemistry & Biochemistry Student Scholarship

Cristina Díaz ’25, Chemistry major

Malaquias Loiza ’26, Biochemistry major

Josef Crenshaw ’28, Biochemistry major

Brian Ladino ’28, Biochemistry major

Elizabeth Perda ’26, Biochemistry major

Alma Martinez ’26, Biochemistry major

Joseph Mazzucca ’25, Biochemistry major

John Stathoulopoulos ’26, Chemistry major

Faculty mentor: Dr. Seann Mulcahy, Chemistry and Biochemistry

Axially chiral molecules with high barriers to rotation are becoming increasingly more prominent in drug discovery, chemical biology, and materials science. We have shown that 1-aryl-β-carbolines exhibit high configurationally stability, with barriers to rotation greater than 30 kcal/mol and have recently disclosed an asymmetric synthesis of these molecules. In this presentation, we …

Discovery, Purification And Annotation Of A Novel Mycobacteriophage Discovered On The Providence College Campus, Jenna Greene

Chemistry & Biochemistry Student Scholarship

Jenna Greene ’26, Biochemistry major

Faculty mentor: Dr. Kathleen Cornely, Chemistry and Biochemistry

Bacteriophages—viruses that infect bacteria—offer a promising alternative to antibiotics in the face of rising antibiotic resistance. In this project, I isolated a novel phage from a soil sample collected in front of Raymond Dining Hall at Providence College. Using Mycobacterium smegmatis as the host, the sample underwent multiple rounds of purification until a single phage, named GMonster (a nod to my family nickname, “Greene Monster”), was isolated. GMonster was submitted to the PhagesDB database and confirmed through sequencing to belong to the A1 cluster—the first of its …

Exploring An Electron-Rich Iron Tricarbonyl Complex Containing An Α-Diimine Ligand, Joseph Maher

Chemistry & Biochemistry Student Scholarship

Joseph Maher ’25, Chemistry major

Faculty mentor: Dr. Maria Carroll, Chemistry and Biochemistry

The combustion of fossil fuels increases atmospheric CO2, making hydrogen a promising cleaner energy alternative. Pt has been able to facilitate this reaction efficiently, however, it is expensive and scarce. Fe has shown promise in facilitating 2-electron transfers when bound to redox-active ligands. Reacting the redox-active CyDABMe with benzylidene acetone iron tricarbonyl (bdaFe(CO)3) forms Fe[CyDABMe](CO)3, with vCO values ~10 cm-1 lower than FeArDABMe(CO)3, indicating increased electron density. The reduction potential of CyDABMe was probed using Zn[CyDABMe]Cl2, showing a reduction at 200 mV more negative than Zn[ArDABMe]Cl2. X-ray …

In Situ Synthesis Of Pbs Shell On Cspbbr3 Qd For Enhanced Stability And Photoluminescence, Noah Pitcher

Undergraduate Honors Theses

Halide perovskite quantum dots (HPQDs) have attracted considerable attention for optoelectronic applications due to their outstanding optical properties, including high photoluminescent quantum yield (PLQY), tunable band gap, high absorption coefficients, etc. However, their practical implementation is limited by poor stability under ambient conditions such as moisture, heat, and light. To overcome these challenges, surface passivation and shelling engineering have emerged as effective strategies to enhance HPQD stability by encapsulating their surface with a protective material. Conventional shelling techniques, however, often face limitations related to lattice mismatch and interfacial incompatibility. In this study, we report the successful synthesis of PbS@CsPbBr3 (shell@core) …

Inhibition Of Mif With An Allosteric Inhibitor Triggers Cell Cycle Arrest In Acute Myeloid Leukemia, Georgios Pantouris, Leepakshi Khurana, Pathricia Tilstam, Alison Benner, Thomas Yoonsang Cho, Martin Lelaidier, Mathieu Perrée, Zoe Rosenbaum, Lin Leng, Francine Foss, Vineet Bhandari, Amit Verma, Richard Bucala, Elias J. Lolis

Pacific Faculty Work

Macrophage migration inhibitory factor (MIF) is a key modulator of innate and adaptive immunity that has been extensively reported to promote tumor cell survival, proliferation, and metastasis. A recent study focusing on the microenvironment of acute myeloid leukemia (AML) showed that pharmacological inhibition of MIF signaling, in vitro as well as in vivo, reduces AML cell survival. Such data highlights the crucial role of MIF in AML pathogenesis and support the efforts for developing selective MIF modulators. Here, we report the identification and crystallographic characterization of a MIF inhibitor (compound 1) with an allosteric binding motif. Single point screening of …

Vilsmeier–Haack Complex Formation By Fe3O4@Sio2@Cs@Pocl2–X/Dmf: An Efficient Catalyst For Conversion Of Epoxides To Β-Bromoformates, Farzaneh Ebrahimzadeh

Turkish Journal of Chemistry

The in situ generation of the Vilsmeier–Haack complex was studied by combining Fe₃O₄@SiO₂@CS@POCl_2–x with N,N-dimethylformamide (DMF), demonstrating remarkable efficiency and regioselectivity in transforming epoxides into β-bromoformates. The reported yields were notably high and were achieved under mild reaction conditions. Interestingly, the removal of DMF led to the synthesis of vic-dihalide compounds. The product of this transformation depended on the specific details of how the experiment was done, highlighting how sensitive the process is to different ways of conducting the experiment. The use of a magnetic core-shell catalyst, Fe₃O …

Wo3/Α-Fe2O3/Bi2S3 Ternary Photoanode For Improved Oxygen Evolution Reaction In Photoelectrochemical Water Splitting, Fati̇h Tezcan, Abrar Ahmad, Gülfeza Kardaş

Turkish Journal of Chemistry

This study presents a ternary WO₃/α-Fe₂O₃/Bi₂S₃ photoanode system suitable for photoelectrochemical water-splitting applications. The WO₃/α-Fe₂O₃ heterojunction is obtained using a hydrothermal approach, while Bi₂S₃ is deposited onto WO₃/α-Fe₂O₃ via the successive ionic layer adsorption and reaction (SILAR) method. The cycle count is adjusted to determine the optimal photocatalytic photoanode. X-ray diffraction analysis confirms different morphologies and phases for the photoelectrodes: WO₃ is deposited as plates with monoclinic phases, α-Fe₂O₃ as nanorods with hexagonal phases, …

A New Turn Off Fluorescent Nir Probe For Hypochlorous Acid And Its Applications, Ayten Ibrahimova, Ayşe Nur Önem, Mehmet Altun, Emi̇n Ahmet Yeşi̇l, Asli Baysal, Hasan Saygin, Ahu Soyocak, Mustafa Özyürek

Turkish Journal of Chemistry

Hypochlorous acid (HOCl) is a potent nonradical oxidant involved in various physiological processes, particularly within the human immune system. In this study, we introduce a novel, rapid, and highly efficient fluorometric method for the detection of HOCl. The method utilizes a near-infrared (NIR)-based fluorescent probe, NIR-QBH, which is characterized by its high sensitivity and chemical stability. NIR-QBH, containing olefinic C=C bonds, exhibits strong NIR emission at 660 nm (λex = 618 nm). The detection mechanism relies on the oxidation of the C=C bond in the NIR-QBH structure by HOCl, resulting in the formation of non-fluorescent products. With a detection limit …

Trenching And Compost Sustain Grain Yield Increases Over Nine Years On Deep Sands But At A Cost, David J.M. Hall, Tom J. Edwards

Grain and Other Field Crops Research Articles

Context. Crops grown on deep sands on the south coast of WA are limited by soil physical and chemical properties including compaction and poor nutrition. Aims. Crops grown on deep sands on the south coast of Western Australia are limited by soil physical and chemical properties including compaction and poor nutrition. Our aim was to determine what effects deep-placed organic amendments have on soil properties and crop production in a deep sand and whether such amendments are profitable. Methods. A long-term field trial was conducted over nine years (2015–2023) to investigate soil amendments including lime (0 and …

Spherical Spiky Zno/Au Nanostructures For Efficient Photoelectrochemical Watersplitting, Kouroush Sali̇mi̇

Turkish Journal of Chemistry

Spiky zinc oxide (ZnO)/Au nanostructures with spherical shape-defined morphologies were synthesized using polydopamine as a starting template for photoelectrochemical H2 production under visible light-emitting diode (LED) illumination. This low-temperature processing technique not only facilitated the fabrication of ideal plasmon-sensitive heterostructures, but also enhanced the electron mobility of the photoanodes, reaching 5.7 mA/cm² [at 1.0 V vs. the reversible hydrogen electrode (RHE)] under visible LED illumination (30 mW/cm2). This notable value was 28 times greater than that observed under dark conditions, primarily attributed to the close Schottky contact between the Au and ZnO spikes. The highest applied bias photon-to-current efficiency value …

Synthesis Of Low Ph Stable, Highly Photocatalytic Alginate Hydrogels For Methylene Blue Removal From Wastewater, Emi̇rcan Uysal, Hali̇de Nur Dursun, Emre Can Uysal, Sebahatti̇n Gürmen

Turkish Journal of Chemistry

Chemical compounds in wastewater, including dye molecules, have been identified as significant concerns for environmental integrity and human health. In this study, adsorbent materials were synthesized from biodegradable polymers to remove methylene blue (MB) from wastewater. Calcium alginate hydrogels were produced and coated with chitosan to enhance their pH stability. Furthermore, the calcium alginate gels were doped with silver nanoparticles to improve their photocatalytic properties, promoting MB degradation and enabling gel reuse. The adsorption behavior of the gels was comprehensively examined under dark conditions, considering factors such as time, solid-to-liquid ratio, temperature, and pollutant concentration, all of which significantly impact …

Synthesis Of Thiazole-Integrated Pyrrolotriazinones: Evaluations Of Cytotoxicity And Effects On Pi3k Levels In Cancer Cells, Eylem Kuzu, Ege Arzuk, Fuat Karakuş, Burak Kuzu, Hasan Genç

Turkish Journal of Chemistry

The synthesis of novel heterocyclic compounds, particularly those targeting critical signaling pathways in cancer, represents a promising approach to drug development. In this study, we designed and synthesized a series of thiazole-integrated pyrrolotriazinone derivatives, aiming to combine the antiproliferative properties of thiazole with the PI3K inhibitory activity of pyrrolotriazinones. The PI3K pathway, which plays a critical role in regulating cell growth, proliferation, and survival, is frequently dysregulated in cancer, making it an attractive target for therapeutic intervention. The synthesized derivatives were evaluated for their cytotoxic activities against MCF-7, A549, and HepG2 cancer cell lines. Their effect on PI3K protein levels …

Ecofriendly Synthesis And Characterization Of Oxygen-Enriched G-C3n4 From Diverse Precursors For Efficient Organic Dye Decontamination, Muchammad Tamyiz

Turkish Journal of Chemistry

Industrial wastewater from sectors such as textiles, printing, and pharmaceuticals contains harmful pollutants, including nonbiodegradable dyes, which pose significant challenges for environmental safety. Neutral red, a cationic dye commonly found in wastewater, obstructs photosynthesis in aquatic ecosystems and carries potential toxicity. Traditional methods of dye removal often prove ineffective due to the chemical stability of these compounds. In this study, oxygen-doped graphitic carbon nitride (O-doped g-C3N4) was synthesized as an innovative photocatalyst for the degradation of neutral red dye under visible light. The material was synthesized through a sustainable process involving the calcination of urea, dicyandiamide, and oxalic acid, and …